material

VCu3O4

ID:

mp-510657

DOI:

10.17188/1263047


Tags: High pressure experimental phase Tricopper(I) vanadate(V)

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.327 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.087 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.33 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
VO2 + Cu2O + CuO
Band Gap
0.101 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
I42m [121]
Hall
I 4 2
Point Group
42m
Crystal System
tetragonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 316.9
CaF2 (mp-2741) <1 0 0> <0 0 1> 274.7
C (mp-66) <1 1 0> <1 0 1> 326.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 105.6
BN (mp-984) <1 0 0> <1 0 1> 233.1
YVO4 (mp-19133) <1 1 0> <1 0 1> 326.4
WSe2 (mp-1821) <1 0 0> <1 0 0> 249.4
LiF (mp-1138) <1 0 0> <1 0 0> 83.1
C (mp-48) <0 0 1> <1 0 0> 249.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 126.8
Cu (mp-30) <1 1 1> <0 0 1> 316.9
GaP (mp-2490) <1 0 0> <0 0 1> 274.7
TiO2 (mp-390) <0 0 1> <1 1 1> 187.4
MgF2 (mp-1249) <1 0 1> <0 0 1> 105.6
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 326.4
GdScO3 (mp-5690) <0 1 0> <1 1 1> 312.3
Te2W (mp-22693) <0 1 0> <1 0 1> 326.4
GaTe (mp-542812) <1 0 0> <1 1 1> 312.3
YAlO3 (mp-3792) <1 1 1> <1 0 1> 186.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 41.6
SiC (mp-11714) <1 0 0> <1 0 1> 93.2
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 124.7
KCl (mp-23193) <1 1 1> <0 0 1> 211.3
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 166.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 117.5
TiO2 (mp-2657) <1 1 0> <1 1 0> 58.8
LiF (mp-1138) <1 1 1> <1 0 1> 233.1
Cu (mp-30) <1 0 0> <0 0 1> 105.6
Al (mp-134) <1 1 0> <1 0 0> 207.8
C (mp-48) <1 0 0> <0 0 1> 232.4
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 186.5
CdTe (mp-406) <1 1 0> <1 0 1> 186.5
KTaO3 (mp-3614) <1 1 0> <1 0 0> 207.8
InSb (mp-20012) <1 1 0> <1 0 1> 186.5
BN (mp-984) <1 1 1> <0 0 1> 274.7
SiO2 (mp-6930) <1 0 1> <1 0 1> 139.9
MgF2 (mp-1249) <1 1 0> <1 0 1> 186.5
Ni (mp-23) <1 1 0> <1 0 1> 139.9
YVO4 (mp-19133) <0 0 1> <0 0 1> 105.6
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 312.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 207.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 295.8
MoSe2 (mp-1634) <1 0 1> <1 1 1> 312.3
NaCl (mp-22862) <1 1 0> <0 0 1> 316.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 316.9
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 274.7
GaSe (mp-1943) <1 1 0> <1 1 0> 117.5
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 166.2
TiO2 (mp-2657) <1 1 1> <1 1 0> 58.8
Cu (mp-30) <1 1 0> <1 0 0> 166.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
127 120 106 0 0 0
120 127 106 0 0 0
106 106 130 0 0 0
0 0 0 4 0 0
0 0 0 0 4 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
79 -65.5 -11 0 0 0
-65.5 79 -11 0 0 0
-11 -11 25.7 0 0 0
0 0 0 275.6 0 0
0 0 0 0 275.6 0
0 0 0 0 0 47.4
Shear Modulus GV
9 GPa
Bulk Modulus KV
117 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
116 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
116 GPa
Elastic Anisotropy
3.77
Poisson's Ratio
0.47

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 -0.00000 -0.00002 0.22351 -0.00000 -0.00002
-0.00002 -0.00000 -0.00002 0.00000 0.22351 -0.00000
-0.00000 0.00000 0.00000 -0.00002 -0.00002 0.22351
Piezoelectric Modulus ‖eijmax
0.22354 C/m2
Crystallographic Direction vmax
-0.65310
0.38495
0.65213

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
11.31 -0.00 -0.00
-0.00 11.31 -0.00
-0.00 -0.00 11.75
Dielectric Tensor εij (total)
20.63 -0.00 -0.00
-0.00 20.63 -0.00
-0.00 -0.00 17.57
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.82
Polycrystalline dielectric constant εpoly
(total)
3.82
Refractive Index n
1.95
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2CoSiO4 (mp-764642) 0.1547 0.026 4
Li2CoGeO4 (mp-769776) 0.1510 0.000 4
FeAg2SnS4 (mp-20002) 0.1345 0.084 4
Li2ZnGeO4 (mp-8184) 0.1534 0.000 4
Li2CoGeO4 (mp-769771) 0.1511 0.004 4
BC5 (mp-1018649) 0.1343 0.268 2
MgO (mp-776911) 0.2186 0.091 2
CdTe (mp-685146) 0.2579 0.005 2
MgO (mp-775808) 0.2148 0.086 2
CuI (mp-673245) 0.2060 0.009 2
Zn3CdS4 (mp-981379) 0.1686 0.016 3
B2CN (mp-1008526) 0.1702 0.334 3
B2CN (mp-1008525) 0.1242 0.331 3
Al3BN4 (mp-1019380) 0.0830 0.252 3
Ga3BN4 (mp-1019743) 0.1579 0.223 3
C (mp-611426) 0.3217 0.144 1
Si (mp-971662) 0.1501 0.063 1
Sn (mp-949028) 0.1515 0.027 1
C (mp-569567) 0.3217 0.173 1
C (mp-569517) 0.3222 0.144 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: O V_pv Cu_pv
Final Energy/Atom
-5.9062 eV
Corrected Energy
-51.7408 eV
-51.7408 eV = -47.2497 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction) - 1.6820 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 418372
Submitted by
User remarks:
  • High pressure experimental phase
  • Tricopper(I) vanadate(V)

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)